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BioLiP

PDB CCD ID: GG9
Number of entries in BioLiP: 3
Chemical formula: C10 H14 F2 O14 P2
InChI: InChI=1S/C10H14F2O14P2/c11-8(12)10(9(16)17,26-28(21,22)23)24-4-1-3(7(14)15)2-5(6(4)13)25-27(18,19)20/h2,4-6,8,13H,1H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)/t4-,5-,6+,10+/m1/s1
InChIKey: OHXHNRRSMKIHDJ-VFWNUGQXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O[C@](C(F)F)(C(=O)O)OP(=O)(O)O
CACTVS 3.341O[C@H]1[C@@H](CC(=C[C@H]1O[P](O)(O)=O)C(O)=O)O[C@](O[P](O)(O)=O)(C(F)F)C(O)=O
CACTVS 3.341O[CH]1[CH](CC(=C[CH]1O[P](O)(O)=O)C(O)=O)O[C](O[P](O)(O)=O)(C(F)F)C(O)=O
ACDLabs 10.04FC(F)C(OP(=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)OC(C(F)F)(C(=O)O)OP(=O)(O)O
Name:(3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID
ZINC: ZINC000038798474
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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